Date: 16/10/2019 11:56:08 =============== Quantum Package =============== Git Commit: trying to fix the casscf Git Date : Wed Sep 18 13:55:16 2019 +0200 Git SHA1 : c8cd1611626d12424fa9776ad42e17a0ce2ce228 EZFIO Dir : n2.ezfio Task server running : tcp://127.0.1.1:41279 .. >>>>> [ IO READ: no_core_density ] <<<<< .. .. >>>>> [ RES MEM : 0.004402 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.002034 s ] [ CPU TIME: 0.003212 s ] <<<<< .. .. >>>>> [ IO READ: on_top_from_cas ] <<<<< .. .. >>>>> [ RES MEM : 0.004402 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.002577 s ] [ CPU TIME: 0.003531 s ] <<<<< .. .. >>>>> [ IO READ: mu_of_r_potential ] <<<<< .. .. >>>>> [ RES MEM : 0.004402 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.003005 s ] [ CPU TIME: 0.003764 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.004402 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.003391 s ] [ CPU TIME: 0.003967 s ] <<<<< .. .. >>>>> [ IO READ: mu_of_r_functional ] <<<<< .. .. >>>>> [ RES MEM : 0.004402 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.003801 s ] [ CPU TIME: 0.004181 s ] <<<<< .. LDA, PBE and PBE-on-top / mu(r) PSI coallescence with frozen core interaction **************************************** Functional used = basis_set_on_top_PBE **************************************** mu_of_r_potential = psi_cas_ful MR DFT energy with pure correlation part for the DFT .. >>>>> [ IO READ: grid_type_sgn ] <<<<< .. .. >>>>> [ RES MEM : 0.004402 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.006199 s ] [ CPU TIME: 0.005540 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.004402 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.008730 s ] [ CPU TIME: 0.007199 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.005180 GB ] [ VIRT MEM : 0.127628 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.015577 s ] [ CPU TIME: 0.024745 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.005180 GB ] [ VIRT MEM : 0.127628 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.015887 s ] [ CPU TIME: 0.025467 s ] <<<<< .. .. >>>>> [ RES MEM : 0.005180 GB ] [ VIRT MEM : 0.252628 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.016192 s ] [ CPU TIME: 0.026211 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ N 7.000000 0.000000 0.000000 -1000.000072 N 7.000000 0.000000 0.000000 1000.000072 ================ ============ ============ ============ ============ .. >>>>> [ IO READ: thresh_grid ] <<<<< .. .. >>>>> [ RES MEM : 0.007378 GB ] [ VIRT MEM : 0.254322 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.031278 s ] [ CPU TIME: 0.071872 s ] <<<<< .. n_points_final_grid = 44092 n max point = 44998 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.007378 GB ] [ VIRT MEM : 0.254322 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.031616 s ] [ CPU TIME: 0.076421 s ] <<<<< .. providing the mu_of_r ... * mo_num 46 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.009392 GB ] [ VIRT MEM : 0.256981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.033638 s ] [ CPU TIME: 0.081802 s ] <<<<< .. * Number of active MOs 8 * Number of core MOs 2 * Number of inactive MOs 0 * mo_label Canonical * Number of determinants 400 * Dimension of the psi arrays 100000 Read psi_coef 400 1 providing core_inact_act_two_bod_alpha_beta_mo ... * N_int 1 .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.010250 GB ] [ VIRT MEM : 0.257874 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.035617 s ] [ CPU TIME: 0.088608 s ] <<<<< .. Read mo_coef .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.010250 GB ] [ VIRT MEM : 0.257874 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.037877 s ] [ CPU TIME: 0.097141 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.010250 GB ] [ VIRT MEM : 0.257874 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.038110 s ] [ CPU TIME: 0.097643 s ] <<<<< .. Read psi_det * Number of unique alpha determinants 20 * Number of unique beta determinants 20 core_inact_act_two_bod_alpha_beta_mo provided in 8.8323440004387521E-003 Core MOs: 1 2 USING THE VALENCE ONLY TWO BODY DENSITY providing core_inact_act_two_bod_alpha_beta_mo_physicist ... core_inact_act_two_bod_alpha_beta_mo_physicist provided in 1.4993999684520531E-005 providing the core_inact_act_on_top_of_r .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.012318 GB ] [ VIRT MEM : 0.315315 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.044121 s ] [ CPU TIME: 0.119986 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.012318 GB ] [ VIRT MEM : 0.315315 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.044656 s ] [ CPU TIME: 0.121388 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.012318 GB ] [ VIRT MEM : 0.315315 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.045176 s ] [ CPU TIME: 0.122740 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.012318 GB ] [ VIRT MEM : 0.315315 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.045528 s ] [ CPU TIME: 0.123594 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.012318 GB ] [ VIRT MEM : 0.315315 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.046367 s ] [ CPU TIME: 0.125622 s ] <<<<< .. mo_num,n_points_final_grid 46 44092 * Number of virtual MOs 36 * Number of deleted MOs 0 Active MOs: 3 4 5 6 7 8 9 10 0 0 1 2 3 4 5 6 Virtual MOs: 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Core, Inactive and Active MOs: 1 2 3 4 5 6 7 8 9 10 provided the core_inact_act_on_top_of_r Time to provide : 0.70333999699960259 MO map initialized: 584821 .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.200497 GB ] [ VIRT MEM : 0.485504 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.286127 s ] [ CPU TIME: 3.479892 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.200497 GB ] [ VIRT MEM : 0.485504 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.289062 s ] [ CPU TIME: 3.489111 s ] <<<<< .. AO map initialized : 813450 .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.200497 GB ] [ VIRT MEM : 0.485504 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.289537 s ] [ CPU TIME: 3.489272 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: Size of AO map : 0.44347000122070312 MB Number of AO integrals : 38257 cpu time : 1.0522440000000004 s wall time : 0.40554916499968385 s ( x 2.5946151313141543 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.203278 GB ] [ VIRT MEM : 0.697235 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.695592 s ] [ CPU TIME: 4.542076 s ] <<<<< .. Buffers : 3.63958740 MB / core Molecular integrals provided: Size of MO map 9.6795730590820312 MB Number of MO integrals: 469580 cpu time : 2.2609360000000001 s wall time : 0.81856668300042656 s ( x 2.7620669726168439 ) Providing core_inact_act_V_kl_contracted_transposed ..... Time to provide core_inact_act_V_kl_contracted_transposed = 1.7736809010002617 Providing core_inact_act_rho2_kl_contracted_transposed ..... Time to provide core_inact_act_rho2_kl_contracted_transposed = 0.25144742500015127 Providing core_inact_act_f_psi_ab ..... Time to provide core_inact_act_f_psi_ab = 4.9547449998499360E-003 providing the cas_full_mu_of_r_psi_coal_vector ... Time to provide cas_full_mu_of_r_psi_coal_vector = 2.6400199931231327E-004 Time to provide mu_of_r = 4.7140897310000582 Providing Energy_c_md_n_and_PBE_mu_of_r ... .. >>>>> [ IO READ: density_for_dft ] <<<<< .. .. >>>>> [ RES MEM : 0.349529 GB ] [ VIRT MEM : 0.868500 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.746935 s ] [ CPU TIME: 14.221149 s ] <<<<< .. .. >>>>> [ IO READ: normalize_dm ] <<<<< .. .. >>>>> [ RES MEM : 0.349529 GB ] [ VIRT MEM : 0.868500 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.747532 s ] [ CPU TIME: 14.229911 s ] <<<<< .. Time for the Energy_c_md_n_and_PBE_mu_of_r : 0.38293596199946478 Providing Energy_c_md_LDA_mu_of_r ... Time for Energy_c_md_LDA_mu_of_r : 5.3972198999872489E-002 Providing Energy_c_md_LDA_mu_of_r ... Time for Energy_c_md_n_and_LDA_mu_of_r : 5.2259051999499206E-002 Providing Energy_c_md_n_and_on_top_PBE_mu_of_r ... Time for the Energy_c_md_n_and_on_top_PBE_mu_of_r : 0.12262305900003412 .. >>>>> [ IO READ: ontop_approx ] <<<<< .. .. >>>>> [ RES MEM : 0.358109 GB ] [ VIRT MEM : 0.873108 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.576314 s ] [ CPU TIME: 15.102221 s ] <<<<< .. Inactive MOs: providing the core_inact_act_on_top_of_r_new providint all_states_act_two_rdm_alpha_beta_mo ispin = 3 USING THE VALENCE ONLY TWO BODY DENSITY provided the core_inact_act_on_top_of_r_new Time to provide : 0.10430047200043191 Providing Energy_c_md_mu_of_r_PBE_on_top ... Time for the Energy_c_md_on_top_PBE_mu_of_r: 0.96463285200024984 Providing Energy_c_md_PBE_mu_of_r ... Time for the Energy_c_md_PBE_mu_of_r: 0.12067553599990788 Corrections using Multi determinant mu Functionals with UEG ontop pair density at large mu ECMD LDA regular spin dens = -0.0678669003007728 ECMD LDA effective spin dens = -0.0530814198896590 ECMD PBE regular spin dens = -0.0691133629633014 ECMD PBE effective spin dens = -0.0461481000697329 Functionals with extrapolated exact ontop based on current wave function ECMD PBE/ontop regular spin dens = -0.0509457188492165 ECMD PBE/ontop effective spin dens = -0.0494784933936403 mu_average for basis set = 0.9116337460 Wall time: 0:00:08